Crystallography Open Database

Information card for entry 4103790

Preview

Coordinates	4103790.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H27 Cl O4
Calculated formula	C18 H27 Cl O4
SMILES	[C@@]12(CC[C@@](C(=O)O2)(C1(C)C)C)C(=O)O[C@@H](CC)[C@@H]1C([C@@H]1Cl)(C)C
Title of publication	Highly Enantio- and Diastereoselective One-Pot Methods for the Synthesis of Halocyclopropyl Alcohols
Authors of publication	Hun Young Kim; Luca Salvi; Patrick J. Carroll; Patrick J. Walsh
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	954 - 962
a	6.06 ± 0.003 Å
b	22.39 ± 0.006 Å
c	40.762 ± 0.012 Å
α	90°
β	90°
γ	90°
Cell volume	5531 ± 4 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0865
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1172
Weighted residual factors for all reflections included in the refinement	0.1374
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178783 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/37.	4103790.cif
178089	2016-03-10	cif/4 Fixing Z values and formulae	4103790.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103790.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103790.cif
28265	2011-10-24	../uploads/cif-deposit/cod/cif Adding structures of 4103790 via cif-deposit CGI script.	4103790.cif